18-[[(1S)-1-carboxy-4-oxo-7-[2-[2-oxo-2-[2-[2-[2-oxo-5-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]ethoxy]ethoxy]heptyl]amino]-18-oxooctadecanoic acid

C52H96N2O18 — CID 165058045

IUPAC18-[[(1S)-1-carboxy-4-oxo-7-[2-[2-oxo-2-[2-[2-[2-oxo-5-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]ethoxy]ethoxy]heptyl]amino]-18-oxooctadecanoic acid
SMILESCCCOCCOCCOCCOCCOCCOCCCC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C52H96N2O18/c1-2-26-63-30-32-67-34-36-69-38-39-70-37-35-68-33-31-64-28-18-20-47(56)44-71-42-41-66-29-25-53-50(58)45-72-43-40-65-27-17-19-46(55)23-24-48(52(61)62)54-49(57)21-15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-51(59)60/h48H,2-45H2,1H3,(H,53,58)(H,54,57)(H,59,60)(H,61,62)/t48-/m0/s1
InChIKeyZJBSHKUIWAHNBC-DYVQZXGMSA-N
MW1037.34 g/mol
LogP6.05
Rot. Bonds60

About 18-[[(1S)-1-carboxy-4-oxo-7-[2-[2-oxo-2-[2-[2-[2-oxo-5-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]ethoxy]ethoxy]heptyl]amino]-18-oxooctadecanoic acid

18-[[(1S)-1-carboxy-4-oxo-7-[2-[2-oxo-2-[2-[2-[2-oxo-5-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]ethoxy]ethoxy]heptyl]amino]-18-oxooctadecanoic acid (PubChem CID 165058045) has the molecular formula C52H96N2O18 and a molecular weight of 1037.34 g/mol. Its IUPAC name is 18-[[(1S)-1-carboxy-4-oxo-7-[2-[2-oxo-2-[2-[2-[2-oxo-5-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]ethoxy]ethoxy]heptyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

Compound Name18-[[(1S)-1-carboxy-4-oxo-7-[2-[2-oxo-2-[2-[2-[2-oxo-5-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]ethoxy]ethoxy]heptyl]amino]-18-oxooctadecanoic acid
PubChem CID165058045
Molecular FormulaC52H96N2O18
Molecular Weight1037.34 g/mol
Exact Mass1036.67
IUPAC Name18-[[(1S)-1-carboxy-4-oxo-7-[2-[2-oxo-2-[2-[2-[2-oxo-5-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]ethoxy]ethoxy]heptyl]amino]-18-oxooctadecanoic acid
SMILESCCCOCCOCCOCCOCCOCCOCCCC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C52H96N2O18/c1-2-26-63-30-32-67-34-36-69-38-39-70-37-35-68-33-31-64-28-18-20-47(56)44-71-42-41-66-29-25-53-50(58)45-72-43-40-65-27-17-19-46(55)23-24-48(52(61)62)54-49(57)21-15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-51(59)60/h48H,2-45H2,1H3,(H,53,58)(H,54,57)(H,59,60)(H,61,62)/t48-/m0/s1
InChIKeyZJBSHKUIWAHNBC-DYVQZXGMSA-N
XLogP6.05
TPSA259.24 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds60
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.34
LogP ≤ 56.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 18-[[(1S)-1-carboxy-4-oxo-7-[2-[2-oxo-2-[2-[2-[2-oxo-5-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]ethoxy]ethoxy]heptyl]amino]-18-oxooctadecanoic acid with MolForge

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Related Compounds

18-[[(1S)-1-carboxy-7-[2-[2-(ethylamino)-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid
CID 158708171
16-[[(1S)-1-carboxy-7-[2-[2-[2-[2-(2,4-dioxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-16-oxohexadecanoic acid
CID 153084493
5-oxo-8-[2-[2-oxo-2-[2-(2-propoxyethoxy)ethylamino]ethoxy]ethoxy]-2-(propanoylamino)octanoic acid
CID 159013278
18-[[(1S)-1-carboxy-4-oxo-7-propoxyheptyl]amino]-18-oxooctadecanoic acid
CID 157375427
14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid
CID 157067449
14-[[4-[2-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid
CID 123378010
22-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(propylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-22-oxodocosanoic acid
CID 175629812
20-[[1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-20-oxoicosanoic acid
CID 165008021
N-[5-[2-(2-acetamidoethoxy)ethoxy]-4-oxopentyl]propanamide;14-[[(1S)-1-carboxy-7-(2-ethoxyethoxy)-4-oxoheptyl]amino]-14-oxotetradecanoic acid
CID 158490685
14-[[(1S)-1-carboxy-4-[2-[2-[5-[2-(3-methyl-2-oxobutoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid
CID 163773689
14-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-14-oxotetradecanoic acid
CID 159396731
18-[[4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[4-(butylamino)-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 139387423

Frequently Asked Questions

What is the IUPAC name of 18-[[(1S)-1-carboxy-4-oxo-7-[2-[2-oxo-2-[2-[2-[2-oxo-5-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]ethoxy]ethoxy]heptyl]amino]-18-oxooctadecanoic acid?
The IUPAC name of 18-[[(1S)-1-carboxy-4-oxo-7-[2-[2-oxo-2-[2-[2-[2-oxo-5-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]ethoxy]ethoxy]heptyl]amino]-18-oxooctadecanoic acid (CID 165058045) is 18-[[(1S)-1-carboxy-4-oxo-7-[2-[2-oxo-2-[2-[2-[2-oxo-5-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]ethoxy]ethoxy]heptyl]amino]-18-oxooctadecanoic acid.
What is the SMILES notation for 18-[[(1S)-1-carboxy-4-oxo-7-[2-[2-oxo-2-[2-[2-[2-oxo-5-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]ethoxy]ethoxy]heptyl]amino]-18-oxooctadecanoic acid?
The canonical SMILES for 18-[[(1S)-1-carboxy-4-oxo-7-[2-[2-oxo-2-[2-[2-[2-oxo-5-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]ethoxy]ethoxy]heptyl]amino]-18-oxooctadecanoic acid is CCCOCCOCCOCCOCCOCCOCCCC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.
What is the InChIKey of 18-[[(1S)-1-carboxy-4-oxo-7-[2-[2-oxo-2-[2-[2-[2-oxo-5-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]ethoxy]ethoxy]heptyl]amino]-18-oxooctadecanoic acid?
The InChIKey is ZJBSHKUIWAHNBC-DYVQZXGMSA-N. The full InChI is InChI=1S/C52H96N2O18/c1-2-26-63-30-32-67-34-36-69-38-39-70-37-35-68-33-31-64-28-18-20-47(56)44-71-42-41-66-29-25-53-50(58)45-72-43-40-65-27-17-19-46(55)23-24-48(52(61)62)54-49(57)21-15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-51(59)60/h48H,2-45H2,1H3,(H,53,58)(H,54,57)(H,59,60)(H,61,62)/t48-/m0/s1.
What are the key properties of 18-[[(1S)-1-carboxy-4-oxo-7-[2-[2-oxo-2-[2-[2-[2-oxo-5-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]ethoxy]ethoxy]heptyl]amino]-18-oxooctadecanoic acid?
18-[[(1S)-1-carboxy-4-oxo-7-[2-[2-oxo-2-[2-[2-[2-oxo-5-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]ethoxy]ethoxy]heptyl]amino]-18-oxooctadecanoic acid has a molecular weight of 1037.34 g/mol, XLogP of 6.05, 60 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[[(1S)-1-carboxy-4-oxo-7-[2-[2-oxo-2-[2-[2-[2-oxo-5-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]ethoxy]ethoxy]heptyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 165058045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).